(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol

C11H20OS2 — CID 131843194

IUPAC(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol
SMILESCCC[C@@H](O)[C@@H](C)C=C1SCCCS1
InChIInChI=1S/C11H20OS2/c1-3-5-10(12)9(2)8-11-13-6-4-7-14-11/h8-10,12H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyBFDPHHXFIJNSSJ-VHSXEESVSA-N
MW232.41 g/mol
LogP3.49
Rot. Bonds4

About (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol

(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol (PubChem CID 131843194) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol
PubChem CID131843194
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol
SMILESCCC[C@@H](O)[C@@H](C)C=C1SCCCS1
InChIInChI=1S/C11H20OS2/c1-3-5-10(12)9(2)8-11-13-6-4-7-14-11/h8-10,12H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyBFDPHHXFIJNSSJ-VHSXEESVSA-N
XLogP3.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol?
The IUPAC name of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol (CID 131843194) is (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol.
What is the SMILES notation for (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol?
The canonical SMILES for (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol is CCC[C@@H](O)[C@@H](C)C=C1SCCCS1.
What is the InChIKey of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol?
The InChIKey is BFDPHHXFIJNSSJ-VHSXEESVSA-N. The full InChI is InChI=1S/C11H20OS2/c1-3-5-10(12)9(2)8-11-13-6-4-7-14-11/h8-10,12H,3-7H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol?
(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol has a molecular weight of 232.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylhexan-3-ol is sourced from PubChem (CID 131843194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).